Search results for "Wave Functions"
showing 8 items of 8 documents
Computation of conical intersections by using perturbation techniques
2005
Multiconfigurational second-order perturbation theory, both in its single-state multiconfigurational second-order perturbation theory (CASPT2) and multistate (MS-CASPT2) formulations, is used to search for minima on the crossing seams between different potential energy hypersurfaces of electronic states in several molecular systems. The performance of the procedures is tested and discussed, focusing on the problem of the nonorthogonality of the single-state perturbative solutions. In different cases the obtained structures and energy differences are compared with available complete active space self-consistent field and multireference configuration interaction solutions. Calculations on dif…
Ballistic protons in incoherent exclusive vector meson production as a measure of rare parton fluctuations at an Electron-Ion Collider
2014
We argue that the proton multiplicities measured in Roman pot detectors at an electron ion collider can be used to determine centrality classes in incoherent diffractive scattering. Incoherent diffraction probes the fluctuations in the interaction strengths of multi-parton Fock states in the nuclear wavefunctions. In particular, the saturation scale that characterizes this multi-parton dynamics is significantly larger in central events relative to minimum bias events. As an application, we study the centrality dependence of incoherent diffractive vector meson production. We identify an observable which is simultaneously very sensitive to centrality triggered parton fluctuations and insensit…
The spectra of mixed $^3$He-$^4$He droplets
2005
The diffusion Monte Carlo technique is used to calculate and analyze the excitation spectrum of $^3$He atoms bound to a cluster of $^4$He atoms, by using a previously determined optimum filling of single-fermion orbits with well defined orbital angular momentum $L$, spin $S$ and parity quantum numbers. The study concentrates on the energies and shapes of the three kinds of states for which the fermionic part of the wave function is a single Slater determinant: maximum $L$ or maximum $S$ states within a given orbit, and fully polarized clusters. The picture that emerges is that of systems with strong shell effects whose binding and excitation energies are essentially determined over configur…
The CC3 model : An iterative coupled cluster approach including connected triples
1997
An alternative derivation of many-body perturbation theory (MBPT) has been given, where a coupled cluster parametrization is used for the wave function and the method of undetermined Lagrange multipliers is applied to set up a variational coupled cluster energy expression. In this variational formulation, the nth-order amplitudes determine the energy to order 2n+1 and the nth-order multipliers determine the energy to order 2n+2. We have developed an iterative approximate coupled cluster singles, doubles, and triples model CC3, where the triples amplitudes are correct through second order and the singles amplitudes are treated without approximations due to the unique role of singles as appro…
Quantum Motion of Chemisorbed Hydrogen on Ni Surfaces
1983
Quantum mechanical energy levels and wave functions have been calculated for the motion of chemisorbed hydrogen atoms on Ni surfaces. The results show considerable quantum effects for the adatom in both the ground and the excited states. The description of the adparticles as being delocalized along the surface offers a novel interpretation of several phenomena, in particular the vibrational excitations. Peer reviewed
Electronic properties of graphene: A learning path for undergraduate students
2016
The purpose of this work is to present a learning path aimed at deepening student understanding of the fundamental concepts underlying the electronic properties of new materials, graphene in particular. To achieve this task, we propose a five-week long workshop where students may be introduced to fundamental concepts of advanced physics, rarely used in learning paths, such as the symmetry properties of the crystal lattice, the group theory , the features of the free electron wave functions and energy levels, the relativistic Dirac equation. Particular emphasis is given to the manner of introducing these concepts, since an essential knowledge of solid state physics, quantum physics and relat…
Fast Computation by Subdivision of Multidimensional Splines and Their Applications
2016
We present theory and algorithms for fast explicit computations of uni- and multi-dimensional periodic splines of arbitrary order at triadic rational points and of splines of even order at diadic rational points. The algorithms use the forward and the inverse Fast Fourier transform (FFT). The implementation is as fast as FFT computation. The algorithms are based on binary and ternary subdivision of splines. Interpolating and smoothing splines are used for a sample rate convertor such as resolution upsampling of discrete-time signals and digital images and restoration of decimated images that were contaminated by noise. The performance of the rate conversion based spline is compared with the…
Unconventional phases of attractive Fermi gases in synthetic Hall ribbons
2017
An innovative way to produce quantum Hall ribbons in a cold atomic system is to use M hyperfine states of atoms in a one-dimensional optical lattice to mimic an additional "synthetic dimension." A notable aspect here is that the SU(M) symmetric interaction between atoms manifests as "infinite ranged" along the synthetic dimension. We study the many-body physics of fermions with SU(M) symmetric attractive interactions in this system using a combination of analytical field theoretic and numerical density-matrix renormalization-group methods. We uncover the rich ground-state phase diagram of the system, including unconventional phases such as squished baryon fluids, shedding light on many-body…